ChemSpider 2D Image | AKOS BB-2983 | C15H15NO4

AKOS BB-2983

  • Molecular FormulaC15H15NO4
  • Average mass273.284 Da
  • Monoisotopic mass273.100098 Da
  • ChemSpider ID705659

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[4-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]acetic acid [ACD/IUPAC Name]
[4-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]essigsäure [German] [ACD/IUPAC Name]
2-(4-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenoxy)acetic acid
662154-28-1 [RN]
Acetic acid, 2-[4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]- [ACD/Index Name]
Acide [4-(3-formyl-2,5-diméthyl-1H-pyrrol-1-yl)phénoxy]acétique [French] [ACD/IUPAC Name]
AKOS BB-2983
MFCD04208705 [MDL number]
[4-(3-Formyl-2,5-dimethyl-pyrrol-1-yl)-phenoxy]-acetic acid
2-[4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]acetic acid
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03293479 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 479.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 243.7±28.7 °C
Index of Refraction: 1.574
Molar Refractivity: 74.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.03
ACD/LogD (pH 7.4): -1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 69 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 224.5±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-008  (Modified Grain method)
    Subcooled liquid VP: 9.36E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  180.1
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  486.04 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-016  atm-m3/mole
   Group Method:   1.44E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.093E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -13.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2160
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7743  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9757  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8603
   Biowin6 (MITI Non-Linear Model):   0.8148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1287
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000125 Pa (9.36E-007 mm Hg)
  Log Koa (Koawin est  ): 16.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  1.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.465 
       Mackay model           :  0.658 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.8608 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124
      Log Koc:  2.093 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.102E+012  hours   (1.293E+011 days)
    Half-Life from Model Lake : 3.384E+013  hours   (1.41E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.21e-008       1.19         1000       
   Water     17.4            360          1000       
   Soil      82.4            720          1000       
   Sediment  0.199           3.24e+003    0          
     Persistence Time: 767 hr




                    

Click to predict properties on the Chemicalize site






Advertisement